CID 5278302

N-(2-methoxyethyl)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

Structural Information

Molecular Formula
C36H31N3O4S
SMILES
COCCNC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(CC2)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C36H31N3O4S/c1-43-22-20-37-35(41)32-23-26-19-21-39(31-14-8-7-13-30(31)33(26)44-32)36(42)25-15-17-27(18-16-25)38-34(40)29-12-6-5-11-28(29)24-9-3-2-4-10-24/h2-18,23H,19-22H2,1H3,(H,37,41)(H,38,40)
InChIKey
IIIZTIFOCUSSEF-UHFFFAOYSA-N
Compound name
N-(2-methoxyethyl)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.20355 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.21083 249.9
[M+Na]+ 624.19277 251.7
[M-H]- 600.19627 262.5
[M+NH4]+ 619.23737 253.2
[M+K]+ 640.16671 250.8
[M+H-H2O]+ 584.20081 240.6
[M+HCOO]- 646.20175 261.6
[M+CH3COO]- 660.21740 254.0
[M+Na-2H]- 622.17822 247.2
[M]+ 601.20300 249.7
[M]- 601.20410 249.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.